2-Hexenoic acid
Properties
- Molecular formula
- C6H10O2
- Molar mass
- 114.14 g/mol
- Exact mass
- 114.0681 Da
- Density
- 0.949 g/mL (at 40 °C)
- Melting point
- 36.5 °C
- Boiling point
- 216.5 °C
- logP
- 1.43Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 3
Hazards
Danger
- H314 Causes severe skin burns and eye damage100% of notifiers
- H318 Causes serious eye damage35% of notifiers
Aggregated from 103 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501
Identifiers
CAS number
1191-04-4SMILES
CCCC=CC(=O)OInChIKey
NIONDZDPPYHYKY-UHFFFAOYSA-NInChI
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
1 names
- α-Hexenoic acid
Work with 2-Hexenoic acid
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
trans-2-Octenoic acid1871-67-674 % similar
Dodec-2-enoic acid32466-54-971 % similar
trans-2-Decenoic acid334-49-671 % similar
2-Nonenoic acid3760-11-071 % similar
trans-2-Decenoic acid72881-27-771 % similar
trans-2-Pentenoic acid13991-37-262 % similar
3-Hepten-2-one1119-44-454 % similar
Methyl 2-hexenoate2396-77-253 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.